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  Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure

Liu, Y., Zhang, J., Meng, S., Yam, C., & Frauenheim, T. (2021). Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure. Nano Letters, 21(10), 4403-4409. doi:10.1021/acs.nanolett.1c01083.

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Supporting Information: Details of nonadiabatic molecular dynamics, computational details, electronic structures, vibrational analysis, and charge dynamics with electric fields
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 Creators:
Liu, Y.1, Author
Zhang, J.2, 3, Author              
Meng, S.4, Author
Yam, C.5, 6, Author
Frauenheim, T.1, 5, 6, Author
Affiliations:
1Bremen Center for Computational Materials Science, University of Bremen, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free Electron Laser Science, ou_persistent22              
4Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, ou_persistent22              
5Beijing Computational Science Research Center, ou_persistent22              
6Shenzhen JL Computational Science and Applied Research Institute, ou_persistent22              

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Free keywords: vdW heterostructure, ultrafast charge transfer, electronic coupling, vibrational modes, field modulation
 Abstract: Van der Waals heterostructures composed of two-dimensional materials offer an unprecedented control over their properties and have attracted tremendous research interest in various optoelectronic applications. Here, we study the photoinduced charge transfer in graphene/WS2 heterostructure by time-dependent density functional theory molecular dynamics. Our results show that holes transfer from graphene to WS2 two times faster than electrons, and the occurrence of interlayer charge transfer is found correlated with vibrational modes of graphene and WS2. It is further demonstrated that the carrier dynamics can be efficiently modulated by external electric fields. Detailed analysis confirms that the carrier transfer rate at heterointerface is governed by the coupling between donor and acceptor states, which is the result of the competition between interlayer and intralayer relaxation processes. Our study provides insights into the understanding of ultrafast interlayer charge transfer processes in heterostructures and broadens their future applications in photovoltaic devices.

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 Dates: 2021-05-092021-03-172021-05-172021-05-26
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.nanolett.1c01083
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Grant ID : 886291
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Nano Letters
  Abbreviation : Nano Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 21 (10) Sequence Number: - Start / End Page: 4403 - 4409 Identifier: ISSN: 1530-6984
CoNE: https://pure.mpg.de/cone/journals/resource/110978984570403